2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid

C29H30Cl2N2O9S — CID 87799117

IUPAC2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid
SMILESCOc1cc(C(=O)N2CCCC(CCc3cc([N+](=O)[O-])ccc3S(=O)(=O)O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C29H30Cl2N2O9S/c1-40-24-14-19(15-25(41-2)27(24)42-3)28(34)32-12-4-10-29(17-32,20-5-7-22(30)23(31)16-20)11-9-18-13-21(33(35)36)6-8-26(18)43(37,38)39/h5-8,13-16H,4,9-12,17H2,1-3H3,(H,37,38,39)
InChIKeyBEQVGYWWKQWICF-UHFFFAOYSA-N
MW653.54 g/mol
LogP5.98
Rot. Bonds10

About 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid

2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid (PubChem CID 87799117) has the molecular formula C29H30Cl2N2O9S and a molecular weight of 653.54 g/mol. Its IUPAC name is 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid
PubChem CID87799117
Molecular FormulaC29H30Cl2N2O9S
Molecular Weight653.54 g/mol
Exact Mass652.10
IUPAC Name2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid
SMILESCOc1cc(C(=O)N2CCCC(CCc3cc([N+](=O)[O-])ccc3S(=O)(=O)O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C29H30Cl2N2O9S/c1-40-24-14-19(15-25(41-2)27(24)42-3)28(34)32-12-4-10-29(17-32,20-5-7-22(30)23(31)16-20)11-9-18-13-21(33(35)36)6-8-26(18)43(37,38)39/h5-8,13-16H,4,9-12,17H2,1-3H3,(H,37,38,39)
InChIKeyBEQVGYWWKQWICF-UHFFFAOYSA-N
XLogP5.98
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
The IUPAC name of 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid (CID 87799117) is 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid is COc1cc(C(=O)N2CCCC(CCc3cc([N+](=O)[O-])ccc3S(=O)(=O)O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
The InChIKey is BEQVGYWWKQWICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O9S/c1-40-24-14-19(15-25(41-2)27(24)42-3)28(34)32-12-4-10-29(17-32,20-5-7-22(30)23(31)16-20)11-9-18-13-21(33(35)36)6-8-26(18)43(37,38)39/h5-8,13-16H,4,9-12,17H2,1-3H3,(H,37,38,39).
What are the key properties of 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid?
2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid has a molecular weight of 653.54 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 87799117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).